Figure 3
The conformational issues that can arise in interpreting a crystal energy landscape of a flexible pharmaceutical GSK269984B (XI): (a) overlay of the ab initio optimized isolated molecule conformation (red) with the conformations in all the crystal structures obtained in an extensive experimental screen guided by the crystal energy landscape (Ismail et al., 2013BB82); the only single component structure (atomic colours), the N-methylpyridone (blue) and a 1:2 dimethylsulphoxide (orange) solvate; (b) overlay of the observed conformation (atomic colours) and that in the next most stable calculated structure (light green) on Fig. 1[link](b). [varphi] is the angle used to classify the structures.  [article HTML]